1,3-dichloro-5-sodio-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 146495
• Molecular Formular: C3Cl2N3NaO3
• Molecular Mass: 219.94617
• Monoisotopic Mass: 218.92144052
• SMILES: c1(=O)n(c(=O)n(c(=O)n1Cl)Cl)[Na]
• Canonical SMILES: [Na]n1c(=O)n(Cl)c(=O)n(c1=O)Cl
• InChI: InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1
• InChIKey: MSFGZHUJTJBYFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-sodio-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dichloro-5-sodio-1,3,5-triazinane-2,4,6-trione
• Synonyms: 3,5-Dichloro-2-hydroxy-4,6-s-triazinedione sodium salt; Dichloro-s-triazinetrione sodium salt; Sodium dichloroisocyanurate; 二氯异氰尿酸钠

Database IDs

• CAS Number: 2893-78-9
• EC Number: 220-767-7
• MDL Number: MFCD00036333
• PubChem SID: 162240691
• PubChem CID: 517121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0723
• LogD (pH = 7.4): -0.0723
• Log P: -0.0723
• Molar Refractivity: 34.6004 cm^3
• Polarizability: 15.1654825 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ1900000
• European Hazard Symbols: Explosive (E); Nature polluting (N); Harmful (Xn)
• UN Number: 2465
• German water hazard class: 2
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 2-8-22-31-36/37-50/53
• Safety Statements: 8-26-41-45-60-61
• GHS Pictograms: GHS03; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H319-H335-H410
• GHS Precautionary statements: P220-P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2465 5.1/PG 2
• Supplemental Hazard Statements: Contact with acids liberates toxic gas.

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C3Cl2N3NaO3

DETAILS

Sigma Aldrich - 218928

Packaging
25, 500 g in poly bottle
Application
Reactant or reagent for:
• N-monochlorination and dehydrochlorination of amino esters1
• Chlorination to detect ammonium via formation of colored zebra-bands in a deteting tube2
• Synthesis of antimicrobial polyurethane additives to control biofilm3
• Preparation of bromochloroisocyanurate for electrophilic cobromination of alkenes and bromination of arenes4Studies in regard to its antimicrobial activity on fresh produce5 and for emergency disinfectant of contaminated drinking water6